4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide

C21H27N3OS — CID 17171495

IUPAC4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-4-25-19-9-7-18(8-10-19)22-21(26)24-13-11-23(12-14-24)20-15-16(2)5-6-17(20)3/h5-10,15H,4,11-14H2,1-3H3,(H,22,26)
InChIKeyGKBWLCANEPBKNJ-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.22
Rot. Bonds4

About 4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide

4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 17171495) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
PubChem CID17171495
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-4-25-19-9-7-18(8-10-19)22-21(26)24-13-11-23(12-14-24)20-15-16(2)5-6-17(20)3/h5-10,15H,4,11-14H2,1-3H3,(H,22,26)
InChIKeyGKBWLCANEPBKNJ-UHFFFAOYSA-N
XLogP4.22
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270
4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 17171499
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
N-(4-butoxyphenyl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetamide
CID 3229495
N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 4650727
N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171473
methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 2197219
N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide
CID 8615655
N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 3709597

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide (CID 17171495) is 4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is GKBWLCANEPBKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-4-25-19-9-7-18(8-10-19)22-21(26)24-13-11-23(12-14-24)20-15-16(2)5-6-17(20)3/h5-10,15H,4,11-14H2,1-3H3,(H,22,26).
What are the key properties of 4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 369.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17171495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).